(2E)-3-(1-butyl-5-chloro-3-methyl-1H-pyrazol-4-yl)prop-2-enoic acid

• ChemBase ID: 238116
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: c1(c(n(nc1C)CCCC)Cl)/C=C/C(=O)O
• Canonical SMILES: CCCCn1nc(c(c1Cl)/C=C/C(=O)O)C
• InChI: InChI=1S/C11H15ClN2O2/c1-3-4-7-14-11(12)9(8(2)13-14)5-6-10(15)16/h5-6H,3-4,7H2,1-2H3,(H,15,16)/b6-5+
• InChIKey: MWVDONPTZBRDPV-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-butyl-5-chloro-3-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(1-butyl-5-chloro-3-methyl-1H-pyrazol-4-yl)acrylic acid

Database IDs

• MDL Number: MFCD06688760
• PubChem SID: 164294026
• PubChem CID: 5845561

CALCULATED PROPERTIES

• Acid pKa: 3.8089197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.625284
• LogD (pH = 7.4): -0.9290297
• Log P: 2.2062905
• Molar Refractivity: 75.2343 cm^3
• Polarizability: 24.007618 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.14

Product Information

• Purity: 95%